LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-373-g7ac84e18dd)
  using 1 OpenMP thread(s) per MPI task
# Ca-O melt with Pedone potential

units metal
atom_style charge

lattice fcc 4.8105  # experimental lattice parameter for fcc-lattice Ca cations
Lattice spacing in x,y,z = 4.8105 4.8105 4.8105

region box block 0 4 0 4 0 4
create_box 2 box
Created orthogonal box = (0 0 0) to (19.242 19.242 19.242)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 256 atoms
  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
  create_atoms CPU = 0.000 seconds

lattice fcc 4.8105 origin 0.5 0.5 0.5 # O anion lattice shifted by half a unit cell
Lattice spacing in x,y,z = 4.8105 4.8105 4.8105
create_atoms 2 box
Created 256 atoms
  using lattice units in orthogonal box = (0 0 0) to (19.242 19.242 19.242)
  create_atoms CPU = 0.000 seconds

mass 1 40.078
mass 2 15.999

set type 1 charge 1.2
Setting atom values ...
  256 settings made for charge
set type 2 charge -1.2
Setting atom values ...
  256 settings made for charge

timestep 0.002
neigh_modify delay 5 every 1 check yes

pair_style hybrid/overlay pedone 15.0 coul/long 15.0
kspace_style pppm 1.0e-6

pair_coeff * * coul/long
pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0
pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0

velocity all create 6000.0 98347

fix 1 all nvt temp 3000.0 3000.0 0.1

# dump 1 all atom 500 Ca-O-melt.lammpstrj

thermo 100
run 1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
  G vector (1/distance) = 0.23676226
  grid = 24 24 24
  stencil order = 5
  estimated absolute RMS force accuracy = 1.3089053e-05
  estimated relative force accuracy = 9.089844e-07
  using double precision FFTW3
  3d grid and FFT values/proc = 29791 13824
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 5 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 17
  ghost atom cutoff = 17
  binsize = 8.5, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair pedone, perpetual, skip from (2)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.239 | 9.239 | 9.239 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   6000          -3771.5568      0             -3375.2452      34213.185    
       100   2894.1756     -3562.491       0             -3371.3251      114640.32    
       200   2980.3531     -3570.2657      0             -3373.4076      123673.56    
       300   2783.0437     -3574.5809      0             -3390.7554      119791.27    
       400   3021.6581     -3568.2149      0             -3368.6285      116032.29    
       500   3112.0438     -3580.0178      0             -3374.4613      114798.18    
       600   2973.4609     -3577.0582      0             -3380.6553      111843.46    
       700   3180.1687     -3568.4542      0             -3358.3979      121008.83    
       800   2923.7803     -3573.3023      0             -3380.181       111459.55    
       900   2940.3133     -3572.1322      0             -3377.9188      118177.36    
      1000   3070.2584     -3575.5655      0             -3372.769       114175.52    
Loop time of 13.683 on 1 procs for 1000 steps with 512 atoms

Performance: 12.629 ns/day, 1.900 hours/ns, 73.084 timesteps/s, 37.419 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.545     | 11.545     | 11.545     |   0.0 | 84.37
Kspace  | 1.4121     | 1.4121     | 1.4121     |   0.0 | 10.32
Neigh   | 0.65265    | 0.65265    | 0.65265    |   0.0 |  4.77
Comm    | 0.056036   | 0.056036   | 0.056036   |   0.0 |  0.41
Output  | 0.00022945 | 0.00022945 | 0.00022945 |   0.0 |  0.00
Modify  | 0.0090252  | 0.0090252  | 0.0090252  |   0.0 |  0.07
Other   |            | 0.00801    |            |       |  0.06

Nlocal:            512 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10901 ave       10901 max       10901 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         374419 ave      374419 max      374419 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374419
Ave neighs/atom = 731.28711
Neighbor list builds = 71
Dangerous builds = 0
Total wall time: 0:00:13
